CID 5105

Roxatidine acetate

Structural Information

Molecular Formula
C19H28N2O4
SMILES
CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2
InChI
InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
InChIKey
SMTZFNFIKUPEJC-UHFFFAOYSA-N
Compound name
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

191
References

8401
Patents

348.2049 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.21218 184.8
[M+Na]+ 371.19412 185.8
[M-H]- 347.19762 188.0
[M+NH4]+ 366.23872 195.3
[M+K]+ 387.16806 183.5
[M+H-H2O]+ 331.20216 174.9
[M+HCOO]- 393.20310 202.1
[M+CH3COO]- 407.21875 213.8
[M+Na-2H]- 369.17957 184.8
[M]+ 348.20435 184.4
[M]- 348.20545 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe